相关实验视频

Updated: May 11, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

数据驱动的发现双轴应力单原子阵列用于生产

Tao Zhang¹, Qitong Ye², Yipu Liu³

¹School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, Singapore.

Nature communications

|April 16, 2025

概括

这项研究开发了一种数据驱动的方法,以精确理解单原子催化剂. 压缩二化物上的金原子显示出高稳定性和进化的活性,揭示了关键的结构预测因素.

科学领域:

材料科学材料科学材料科学
催化剂是一种催化剂.
计算化学计算化学

背景情况:

单原子催化剂的结构性能关系往往被平均协调数据所掩盖.
单个原子的周期数组为更准确的结构分析提供了潜在的解决方案.

研究的目的:

开发一种基于数据的方法来选单原子催化剂,使用高通量计算和机器学习.
确定控制催化剂性能的精确结构特征.

主要方法:

使用高通量密度函数理论 (DFT) 计算.
利用机器学习 (ML) 分析了压力过渡金属二基因化物上1248个单原子位点的库.
通过对进化反应的实验测试来验证预测.

主要成果:

通过Au-Se3债券确定了一个金 (Au) 原子,它通过Au-Se3债券在双轴应变的二化 (MoSe2) 上,作为一个有希望的候选者.
机器学习分析揭示了影响吸附能量的四个关键结构特征 (ΔG_H*).
吸附点的平均带中心作为吸附能量的预测指标出现.

结论:

这项研究验证了平均带中心对吸附能量的预测能力.
实验结果表明,在酸进化过程中,Au单原子阵列在应力MoSe2上的800 mA cm−2的1000小时稳定性异常高.
一个涉及Au原子和邻近Se原子的活跃热点被确定为增强催化活动的关键.

更多相关视频

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

Published on: December 1, 2020

$High Pressure Single Crystal Diffraction at PX^2$ 11:32

High Pressure Single Crystal Diffraction at PX^2

Published on: January 16, 2017

相关概念视频

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

Hybridization of Atomic Orbitals I

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...

X-ray Crystallography

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...